17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene

C24H42N4O4 — CID 174302354

IUPAC17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene
SMILESCN1CCOCCN(C)CCN2CCOCCN(CCOc3ccccc3OCC2)CC1
InChIInChI=1S/C24H42N4O4/c1-25-7-9-27-13-19-30-20-14-28(10-8-26(2)12-18-29-17-11-25)16-22-32-24-6-4-3-5-23(24)31-21-15-27/h3-6H,7-22H2,1-2H3
InChIKeyDAFQDGJKQPVKQZ-UHFFFAOYSA-N
MW450.62 g/mol
LogP0.97
Rot. Bonds

About 17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene

17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene (PubChem CID 174302354) has the molecular formula C24H42N4O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene.

Molecular Properties

Compound Name17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene
PubChem CID174302354
Molecular FormulaC24H42N4O4
Molecular Weight450.62 g/mol
Exact Mass450.32
IUPAC Name17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene
SMILESCN1CCOCCN(C)CCN2CCOCCN(CCOc3ccccc3OCC2)CC1
InChIInChI=1S/C24H42N4O4/c1-25-7-9-27-13-19-30-20-14-28(10-8-26(2)12-18-29-17-11-25)16-22-32-24-6-4-3-5-23(24)31-21-15-27/h3-6H,7-22H2,1-2H3
InChIKeyDAFQDGJKQPVKQZ-UHFFFAOYSA-N
XLogP0.97
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene?
The IUPAC name of 17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene (CID 174302354) is 17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene.
What is the SMILES notation for 17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene?
The canonical SMILES for 17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene is CN1CCOCCN(C)CCN2CCOCCN(CCOc3ccccc3OCC2)CC1.
What is the InChIKey of 17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene?
The InChIKey is DAFQDGJKQPVKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O4/c1-25-7-9-27-13-19-30-20-14-28(10-8-26(2)12-18-29-17-11-25)16-22-32-24-6-4-3-5-23(24)31-21-15-27/h3-6H,7-22H2,1-2H3.
What are the key properties of 17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene?
17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene has a molecular weight of 450.62 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene is sourced from PubChem (CID 174302354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).